N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide

C21H39N3O4 — CID 54560986

IUPACN-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide
SMILESC=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)NC)C(CC)(CC)CC
InChIInChI=1S/C21H39N3O4/c1-8-12-15(19(26)24-28)16(13-14(5)6)18(25)23-17(20(27)22-7)21(9-2,10-3)11-4/h8,14-17,28H,1,9-13H2,2-7H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyZQNLIQBACGSGBY-UHFFFAOYSA-N
MW397.56 g/mol
LogP2.79
Rot. Bonds13

About N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide

N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide (PubChem CID 54560986) has the molecular formula C21H39N3O4 and a molecular weight of 397.56 g/mol. Its IUPAC name is N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide.

Molecular Properties

Compound NameN-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide
PubChem CID54560986
Molecular FormulaC21H39N3O4
Molecular Weight397.56 g/mol
Exact Mass397.29
IUPAC NameN-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide
SMILESC=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)NC)C(CC)(CC)CC
InChIInChI=1S/C21H39N3O4/c1-8-12-15(19(26)24-28)16(13-14(5)6)18(25)23-17(20(27)22-7)21(9-2,10-3)11-4/h8,14-17,28H,1,9-13H2,2-7H3,(H,22,27)(H,23,25)(H,24,26)
InChIKeyZQNLIQBACGSGBY-UHFFFAOYSA-N
XLogP2.79
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide?
The IUPAC name of N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide (CID 54560986) is N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide.
What is the SMILES notation for N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide?
The canonical SMILES for N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide is C=CCC(C(=O)NO)C(CC(C)C)C(=O)NC(C(=O)NC)C(CC)(CC)CC.
What is the InChIKey of N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide?
The InChIKey is ZQNLIQBACGSGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3O4/c1-8-12-15(19(26)24-28)16(13-14(5)6)18(25)23-17(20(27)22-7)21(9-2,10-3)11-4/h8,14-17,28H,1,9-13H2,2-7H3,(H,22,27)(H,23,25)(H,24,26).
What are the key properties of N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide?
N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide has a molecular weight of 397.56 g/mol, XLogP of 2.79, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-diethyl-1-(methylamino)-1-oxopentan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-prop-2-enylbutanediamide is sourced from PubChem (CID 54560986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).